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为了开发稠环化合物3-苯基-6-(4-甲苯基)-1,2,4-三唑[4,3-b]-1,2,4-三嗪的光电性能,本文利用Gaussian程序研究了该化合物的晶体结构,采用密度泛函理论B3LYP方法选取6-31G(d)基组对其性能进行了量子化学计算研究,得到了稳定的几何构型和键长、键角且数据与实验值相符。从电荷转移、前线轨道能量和电子发射光谱等性质探讨了6位苯环上含有不同取代基时化合物性能的变化,含不同取代基时化合物分子的发射波长介于512~521 nm之间,并对含不同取代基化合物的光电性能进行分析。不同取代基以诱导和共轭效应协同作用于化合物上,通过改变电荷转移数量来影响化合物光电性能。根据计算结果预见该类化合物可以用来做光电材料。
In order to develop the photoelectric properties of 3-phenyl-6- (4-tolyl) -1,2,4-triazolo [4,3-b] The crystal structure of the compound has been studied by using the B3LYP method and the 6-31G (d) basis set has been selected to study the quantum chemical properties of the compound. The stable geometry, bond length, bond angle and data In line with the experimental value. From the charge transfer, frontier orbital energies and electron emission spectra, the properties of compounds with different substituents on the 6-position benzene ring were investigated. The emission wavelengths of the compounds with different substituents ranged from 512 nm to 521 nm The photoelectric properties of compounds with different substituents were analyzed. Different substituents act synergistically on the compounds by inducing and conjugating effects and affect the photoelectric properties of the compounds by changing the number of charge transfer. According to the calculation results, it is expected that these compounds can be used as photoelectric materials.